GENERAL INFO

Title: pelargonic-acid_CONF13_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379128
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H18O2
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 C11 1.329426
O1 H29 0.970004
O2 C11 1.207594
C3 H13 1.094790
C3 C4 1.524742
C3 C5 1.525587
C3 H12 1.095906
C4 H15 1.096102
C4 H14 1.094634
C4 C6 1.523564
C5 C7 1.525147
C5 H17 1.095132
C5 H16 1.094819
C6 H19 1.095987
C6 H18 1.095904
C6 C8 1.523244
C7 H20 1.093464
C7 C9 1.522519
C7 H21 1.091714
C8 C10 1.521050
C8 H23 1.094607
C8 H22 1.094684
C9 C11 1.503299
C9 H25 1.096093
C9 H24 1.092088
C10 H26 1.092014
C10 H27 1.092106
C10 H28 1.091235

Solvation input

CPCM Dielectric -0.01719921Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -504.35987129 Eh
Nuclear Repulsion 613.35919293 Eh
Electronic Energy -1117.71906421 Eh
One Electron Energy -1899.90424647 Eh
Two Electron Energy 782.18518225 Eh
Potential Energy -1006.30923748 Eh
Kinetic Energy 501.94936619 Eh
Virial Ratio 2.00480229
Dispersion correction -0.009581376 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.78790 -19.54073 -0.75283
y 10.21735 -9.69202 0.52533
z 2.98487 -2.78077 0.20410
μ [Debye] 2.39034

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35987129 Eh
Final Single Point Energy -504.36945266
CPCM Dielectric -0.01719921 Eh
Nuclear Repulsion 613.35919293 Eh
Dispersion correction -0.009581376 Eh

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